Information card for entry 2228135

Structure parameters

• Chemical name: 4-(1,3-Benzothiazol-2-yl)-5-methyl-2-phenyl-1-propynyl- 1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Formula: C20 H15 N3 O S
• Calculated formula: C20 H15 N3 O S
• SMILES: s1c2ccccc2nc1C1C(=O)N(N(C=1C)CC#C)c1ccccc1
• Title of publication: 4-(1,3-Benzothiazol-2-yl)-5-methyl-2-phenyl-1-propynyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Chakib, Imane; Zerzouf, Abdelfettah; Zouihri, Hafid; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2843
• a: 4.8221 ± 0.0001 Å
• b: 9.3698 ± 0.0002 Å
• c: 37.699 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1703.32 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes